methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate

C16H25NO4 — CID 61269092

IUPACmethyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate
SMILESCCCNCc1ccc(OC)cc1OCCCC(=O)OC
InChIInChI=1S/C16H25NO4/c1-4-9-17-12-13-7-8-14(19-2)11-15(13)21-10-5-6-16(18)20-3/h7-8,11,17H,4-6,9-10,12H2,1-3H3
InChIKeyTXRLIUXQSRUATI-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.53
Rot. Bonds10

About methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate

methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate (PubChem CID 61269092) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate
PubChem CID61269092
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate
SMILESCCCNCc1ccc(OC)cc1OCCCC(=O)OC
InChIInChI=1S/C16H25NO4/c1-4-9-17-12-13-7-8-14(19-2)11-15(13)21-10-5-6-16(18)20-3/h7-8,11,17H,4-6,9-10,12H2,1-3H3
InChIKeyTXRLIUXQSRUATI-UHFFFAOYSA-N
XLogP2.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
N-[[4-methoxy-2-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 61267983
2-[5-methoxy-2-(propylaminomethyl)phenoxy]-N-methylacetamide
CID 61268168
methyl 2-[5-methoxy-2-[(2-methoxyethylamino)methyl]phenoxy]acetate
CID 63060282
N-[(2-hept-6-enoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 107006122
N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032736
N-[[4-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449993
N-[[2-(ethoxymethoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 65369345
N-[[4-methoxy-2-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine
CID 61268729
3-[(2,4-dimethoxyphenyl)methylamino]-N-propylpropanamide
CID 61059017
methyl 2-[[2,4-di(docosoxy)phenyl]methylamino]acetate
CID 71604456
N-[[2-(3-fluoropropoxy)-4-methoxyphenyl]methyl]ethanamine
CID 81107388

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate?
The IUPAC name of methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate (CID 61269092) is methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate?
The canonical SMILES for methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate is CCCNCc1ccc(OC)cc1OCCCC(=O)OC.
What is the InChIKey of methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate?
The InChIKey is TXRLIUXQSRUATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-9-17-12-13-7-8-14(19-2)11-15(13)21-10-5-6-16(18)20-3/h7-8,11,17H,4-6,9-10,12H2,1-3H3.
What are the key properties of methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate?
methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate has a molecular weight of 295.38 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate is sourced from PubChem (CID 61269092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).